data_19009 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19009 _Entry.Title ; 40-residue beta-amyloid fibril derived from Alzheimer's disease brain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-05 _Entry.Accession_date 2013-02-05 _Entry.Last_release_date 2013-02-19 _Entry.Original_release_date 2013-02-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '20 structural models developed from solid state NMR data, supplemented by electron microscopy' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jun-Xia Lu . . . . 19009 2 Wei Qiang . . . . 19009 3 Stephen Meredith . C. . . 19009 4 Wai-Ming Yau . . . . 19009 5 Charles Schweiters . D. . . 19009 6 Robert Tycko . . . . 19009 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19009 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "Alzheimer's disease" . 19009 amyloid . 19009 'solid state NMR' . 19009 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19009 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 175 19009 '15N chemical shifts' 41 19009 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-09-23 . original BMRB . 19009 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M4J 'BMRB Entry Tracking System' 19009 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19009 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24034249 _Citation.Full_citation . _Citation.Title ; Molecular Structure of beta-Amyloid Fibrils in Alzheimer's Disease Brain Tissue ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 154 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1257 _Citation.Page_last 1268 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jun-Xia Lu . . . . 19009 1 2 Wei Qiang . . . . 19009 1 3 Wai-Ming Yau . . . . 19009 1 4 Charles Schweiters . D. . . 19009 1 5 Stephen Meredith . C. . . 19009 1 6 Robert Tycko . . . . 19009 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19009 _Assembly.ID 1 _Assembly.Name '40-residue beta-amyloid fibril' _Assembly.BMRB_code . _Assembly.Number_of_components 9 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 beta-amyloid_peptide_1 1 $beta-amyloid_peptide A . yes native no no . . . 19009 1 2 beta-amyloid_peptide_2 1 $beta-amyloid_peptide B . yes native no no . . . 19009 1 3 beta-amyloid_peptide_3 1 $beta-amyloid_peptide C . yes native no no . . . 19009 1 4 beta-amyloid_peptide_4 1 $beta-amyloid_peptide D . yes native no no . . . 19009 1 5 beta-amyloid_peptide_5 1 $beta-amyloid_peptide E . yes native no no . . . 19009 1 6 beta-amyloid_peptide_6 1 $beta-amyloid_peptide F . yes native no no . . . 19009 1 7 beta-amyloid_peptide_7 1 $beta-amyloid_peptide G . yes native no no . . . 19009 1 8 beta-amyloid_peptide_8 1 $beta-amyloid_peptide H . yes native no no . . . 19009 1 9 beta-amyloid_peptide_9 1 $beta-amyloid_peptide I . yes native no no . . . 19009 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-amyloid_peptide _Entity.Sf_category entity _Entity.Sf_framecode beta-amyloid_peptide _Entity.Entry_ID 19009 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta-amyloid_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4335.893 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P86906.1 . 'beta-amyloid protein 40' . . . . . . . . . . . . . . 19009 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ASP . 19009 1 2 2 ALA . 19009 1 3 3 GLU . 19009 1 4 4 PHE . 19009 1 5 5 ARG . 19009 1 6 6 HIS . 19009 1 7 7 ASP . 19009 1 8 8 SER . 19009 1 9 9 GLY . 19009 1 10 10 TYR . 19009 1 11 11 GLU . 19009 1 12 12 VAL . 19009 1 13 13 HIS . 19009 1 14 14 HIS . 19009 1 15 15 GLN . 19009 1 16 16 LYS . 19009 1 17 17 LEU . 19009 1 18 18 VAL . 19009 1 19 19 PHE . 19009 1 20 20 PHE . 19009 1 21 21 ALA . 19009 1 22 22 GLU . 19009 1 23 23 ASP . 19009 1 24 24 VAL . 19009 1 25 25 GLY . 19009 1 26 26 SER . 19009 1 27 27 ASN . 19009 1 28 28 LYS . 19009 1 29 29 GLY . 19009 1 30 30 ALA . 19009 1 31 31 ILE . 19009 1 32 32 ILE . 19009 1 33 33 GLY . 19009 1 34 34 LEU . 19009 1 35 35 MET . 19009 1 36 36 VAL . 19009 1 37 37 GLY . 19009 1 38 38 GLY . 19009 1 39 39 VAL . 19009 1 40 40 VAL . 19009 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 19009 1 . ALA 2 2 19009 1 . GLU 3 3 19009 1 . PHE 4 4 19009 1 . ARG 5 5 19009 1 . HIS 6 6 19009 1 . ASP 7 7 19009 1 . SER 8 8 19009 1 . GLY 9 9 19009 1 . TYR 10 10 19009 1 . GLU 11 11 19009 1 . VAL 12 12 19009 1 . HIS 13 13 19009 1 . HIS 14 14 19009 1 . GLN 15 15 19009 1 . LYS 16 16 19009 1 . LEU 17 17 19009 1 . VAL 18 18 19009 1 . PHE 19 19 19009 1 . PHE 20 20 19009 1 . ALA 21 21 19009 1 . GLU 22 22 19009 1 . ASP 23 23 19009 1 . VAL 24 24 19009 1 . GLY 25 25 19009 1 . SER 26 26 19009 1 . ASN 27 27 19009 1 . LYS 28 28 19009 1 . GLY 29 29 19009 1 . ALA 30 30 19009 1 . ILE 31 31 19009 1 . ILE 32 32 19009 1 . GLY 33 33 19009 1 . LEU 34 34 19009 1 . MET 35 35 19009 1 . VAL 36 36 19009 1 . GLY 37 37 19009 1 . GLY 38 38 19009 1 . VAL 39 39 19009 1 . VAL 40 40 19009 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19009 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $beta-amyloid_peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 19009 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19009 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $beta-amyloid_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . 19009 1 2 1 $beta-amyloid_peptide . 'recombinant technology' . . . . . . . . . plasmid . . . . . . 19009 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19009 _Sample.ID 1 _Sample.Type fiber _Sample.Sub_type . _Sample.Details ; 40-residue beta-amyloid peptide seeded with amyloid extracted from brain tissue. Lyophilized, then rehydrated after packing in MAS rotor. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system none _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'beta-amyloid peptide' 'selectively and uniformly labeled samples' . . 1 $beta-amyloid_peptide . . . 1 2 mg . . . . 19009 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19009 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 19009 1 pH 7.4 . pH 19009 1 pressure 1 . atm 19009 1 temperature 273 . K 19009 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19009 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19009 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculations' 19009 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19009 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19009 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Infinity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19009 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19009 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian InfinityPlus . 600 . . . 19009 1 2 spectrometer_2 Varian Infinity . 750 . . . 19009 1 3 spectrometer_3 Varian InfinityPlus . 400 . . . 19009 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19009 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-13C with fpRFDR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19009 1 2 '2D and 3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19009 1 3 '2D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19009 1 4 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19009 1 5 '2D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19009 1 6 '2D 13C-13C with spin diffusion' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19009 1 7 '2D 13C-13C with RAD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19009 1 8 '2D 13C-13C with PAR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19009 1 9 '2D 15N-13C TEDOR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19009 1 10 '2D 15N-13C TEDOR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19009 1 11 '15N- and 13C-BARE' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19009 1 12 '13C PITHIRDS-CT' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19009 1 13 '2D 13C-13C with fpRFDR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19009 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19009 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 external direct 1.0 . . . . . 19009 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 external indirect 0.4029800 . . . . . 19009 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19009 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-13C with fpRFDR' . . . 19009 1 2 '2D and 3D NCACX' . . . 19009 1 3 '2D NCOCX' . . . 19009 1 4 '3D NCOCX' . . . 19009 1 7 '2D 13C-13C with RAD' . . . 19009 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP C C 13 172 0.15 . 1 . . . . A 1 ASP C . 19009 1 2 . 1 1 1 1 ASP CA C 13 54.14 0.15 . 1 . . . . A 1 ASP CA . 19009 1 3 . 1 1 1 1 ASP CB C 13 41.37 0.15 . 1 . . . . A 1 ASP CB . 19009 1 4 . 1 1 1 1 ASP CG C 13 178.2 0.15 . 1 . . . . A 1 ASP CG . 19009 1 5 . 1 1 1 1 ASP N N 15 35.02 0.15 . 1 . . . . A 1 ASP N . 19009 1 6 . 1 1 2 2 ALA C C 13 175.2 0.15 . 1 . . . . A 2 ALA C . 19009 1 7 . 1 1 2 2 ALA CA C 13 50.1 0.15 . 1 . . . . A 2 ALA CA . 19009 1 8 . 1 1 2 2 ALA CB C 13 24.14 0.15 . 1 . . . . A 2 ALA CB . 19009 1 9 . 1 1 2 2 ALA N N 15 120.4 0.15 . 1 . . . . A 2 ALA N . 19009 1 10 . 1 1 3 3 GLU C C 13 173.2 0.15 . 1 . . . . A 3 GLU C . 19009 1 11 . 1 1 3 3 GLU CA C 13 54.42 0.15 . 1 . . . . A 3 GLU CA . 19009 1 12 . 1 1 3 3 GLU CB C 13 33.66 0.15 . 1 . . . . A 3 GLU CB . 19009 1 13 . 1 1 3 3 GLU CG C 13 35.72 0.15 . 1 . . . . A 3 GLU CG . 19009 1 14 . 1 1 3 3 GLU CD C 13 182 0.15 . 1 . . . . A 3 GLU CD . 19009 1 15 . 1 1 3 3 GLU N N 15 120.1 0.15 . 1 . . . . A 3 GLU N . 19009 1 16 . 1 1 4 4 PHE C C 13 173.3 0.15 . 1 . . . . A 4 PHE C . 19009 1 17 . 1 1 4 4 PHE CA C 13 56.59 0.15 . 1 . . . . A 4 PHE CA . 19009 1 18 . 1 1 4 4 PHE CB C 13 40.77 0.15 . 1 . . . . A 4 PHE CB . 19009 1 19 . 1 1 4 4 PHE N N 15 125.6 0.15 . 1 . . . . A 4 PHE N . 19009 1 20 . 1 1 5 5 ARG C C 13 173.4 0.15 . 1 . . . . A 5 ARG C . 19009 1 21 . 1 1 5 5 ARG CA C 13 54.19 0.15 . 1 . . . . A 5 ARG CA . 19009 1 22 . 1 1 5 5 ARG CB C 13 32.6 0.15 . 1 . . . . A 5 ARG CB . 19009 1 23 . 1 1 5 5 ARG CG C 13 26.94 0.15 . 1 . . . . A 5 ARG CG . 19009 1 24 . 1 1 5 5 ARG CD C 13 43.03 0.15 . 1 . . . . A 5 ARG CD . 19009 1 25 . 1 1 5 5 ARG CZ C 13 159.2 0.15 . 1 . . . . A 5 ARG CZ . 19009 1 26 . 1 1 5 5 ARG N N 15 124.6 0.15 . 1 . . . . A 5 ARG N . 19009 1 27 . 1 1 6 6 HIS C C 13 171.7 0.15 . 1 . . . . A 6 HIS C . 19009 1 28 . 1 1 6 6 HIS CA C 13 50.57 0.15 . 1 . . . . A 6 HIS CA . 19009 1 29 . 1 1 6 6 HIS CB C 13 31.45 0.15 . 1 . . . . A 6 HIS CB . 19009 1 30 . 1 1 6 6 HIS CG C 13 136.8 0.15 . 1 . . . . A 6 HIS CG . 19009 1 31 . 1 1 6 6 HIS CD2 C 13 117 0.15 . 1 . . . . A 6 HIS CD2 . 19009 1 32 . 1 1 6 6 HIS CE1 C 13 130.8 0.15 . 1 . . . . A 6 HIS CE1 . 19009 1 33 . 1 1 6 6 HIS N N 15 124.7 0.15 . 1 . . . . A 6 HIS N . 19009 1 34 . 1 1 7 7 ASP C C 13 173.6 0.15 . 1 . . . . A 7 ASP C . 19009 1 35 . 1 1 7 7 ASP CA C 13 51.94 0.15 . 1 . . . . A 7 ASP CA . 19009 1 36 . 1 1 7 7 ASP CB C 13 42.34 0.15 . 1 . . . . A 7 ASP CB . 19009 1 37 . 1 1 7 7 ASP CG C 13 180 0.15 . 1 . . . . A 7 ASP CG . 19009 1 38 . 1 1 7 7 ASP N N 15 129.4 0.15 . 1 . . . . A 7 ASP N . 19009 1 39 . 1 1 8 8 SER C C 13 175.1 0.15 . 1 . . . . A 8 SER C . 19009 1 40 . 1 1 8 8 SER CA C 13 54.66 0.15 . 1 . . . . A 8 SER CA . 19009 1 41 . 1 1 8 8 SER CB C 13 65.82 0.15 . 1 . . . . A 8 SER CB . 19009 1 42 . 1 1 8 8 SER N N 15 115.7 0.15 . 1 . . . . A 8 SER N . 19009 1 43 . 1 1 9 9 GLY C C 13 173 0.15 . 1 . . . . A 9 GLY C . 19009 1 44 . 1 1 9 9 GLY CA C 13 47.1 0.15 . 1 . . . . A 9 GLY CA . 19009 1 45 . 1 1 9 9 GLY N N 15 112.6 0.15 . 1 . . . . A 9 GLY N . 19009 1 46 . 1 1 10 10 TYR C C 13 173 0.15 . 1 . . . . A 10 TYR C . 19009 1 47 . 1 1 10 10 TYR CA C 13 56.42 0.15 . 1 . . . . A 10 TYR CA . 19009 1 48 . 1 1 10 10 TYR CB C 13 41.03 0.15 . 1 . . . . A 10 TYR CB . 19009 1 49 . 1 1 10 10 TYR CG C 13 129.1 0.15 . 1 . . . . A 10 TYR CG . 19009 1 50 . 1 1 10 10 TYR CD1 C 13 132.7 0.15 . 1 . . . . A 10 TYR CD1 . 19009 1 51 . 1 1 10 10 TYR CD2 C 13 132.7 0.15 . 1 . . . . A 10 TYR CD2 . 19009 1 52 . 1 1 10 10 TYR CE1 C 13 117.7 0.15 . 1 . . . . A 10 TYR CE1 . 19009 1 53 . 1 1 10 10 TYR CE2 C 13 117.7 0.15 . 1 . . . . A 10 TYR CE2 . 19009 1 54 . 1 1 10 10 TYR CZ C 13 157.7 0.15 . 1 . . . . A 10 TYR CZ . 19009 1 55 . 1 1 10 10 TYR N N 15 120.4 0.15 . 1 . . . . A 10 TYR N . 19009 1 56 . 1 1 11 11 GLU C C 13 173.3 0.15 . 1 . . . . A 11 GLU C . 19009 1 57 . 1 1 11 11 GLU CA C 13 53.92 0.15 . 1 . . . . A 11 GLU CA . 19009 1 58 . 1 1 11 11 GLU CB C 13 32.16 0.15 . 1 . . . . A 11 GLU CB . 19009 1 59 . 1 1 11 11 GLU CG C 13 37.57 0.15 . 1 . . . . A 11 GLU CG . 19009 1 60 . 1 1 11 11 GLU CD C 13 183.3 0.15 . 1 . . . . A 11 GLU CD . 19009 1 61 . 1 1 11 11 GLU N N 15 129.2 0.15 . 1 . . . . A 11 GLU N . 19009 1 62 . 1 1 12 12 VAL C C 13 175.1 0.15 . 1 . . . . A 12 VAL C . 19009 1 63 . 1 1 12 12 VAL CA C 13 60.22 0.15 . 1 . . . . A 12 VAL CA . 19009 1 64 . 1 1 12 12 VAL CB C 13 34.08 0.15 . 1 . . . . A 12 VAL CB . 19009 1 65 . 1 1 12 12 VAL CG1 C 13 20.79 0.15 . 2 . . . . A 12 VAL CG1 . 19009 1 66 . 1 1 12 12 VAL CG2 C 13 19.98 0.15 . 2 . . . . A 12 VAL CG2 . 19009 1 67 . 1 1 12 12 VAL N N 15 125.3 0.15 . 1 . . . . A 12 VAL N . 19009 1 68 . 1 1 13 13 HIS C C 13 172.7 0.15 . 1 . . . . A 13 HIS C . 19009 1 69 . 1 1 13 13 HIS CA C 13 50.87 0.15 . 1 . . . . A 13 HIS CA . 19009 1 70 . 1 1 13 13 HIS CB C 13 31.56 0.15 . 1 . . . . A 13 HIS CB . 19009 1 71 . 1 1 13 13 HIS CG C 13 139.4 0.15 . 1 . . . . A 13 HIS CG . 19009 1 72 . 1 1 13 13 HIS CD2 C 13 113.8 0.15 . 1 . . . . A 13 HIS CD2 . 19009 1 73 . 1 1 13 13 HIS CE1 C 13 132.5 0.15 . 1 . . . . A 13 HIS CE1 . 19009 1 74 . 1 1 13 13 HIS N N 15 125.7 0.15 . 1 . . . . A 13 HIS N . 19009 1 75 . 1 1 15 15 GLN C C 13 173.8 0.15 . 1 . . . . A 15 GLN C . 19009 1 76 . 1 1 15 15 GLN CA C 13 53.99 0.15 . 1 . . . . A 15 GLN CA . 19009 1 77 . 1 1 15 15 GLN CB C 13 32.98 0.15 . 1 . . . . A 15 GLN CB . 19009 1 78 . 1 1 15 15 GLN CG C 13 31.06 0.15 . 1 . . . . A 15 GLN CG . 19009 1 79 . 1 1 15 15 GLN CD C 13 176.3 0.15 . 1 . . . . A 15 GLN CD . 19009 1 80 . 1 1 15 15 GLN N N 15 123.2 0.15 . 1 . . . . A 15 GLN N . 19009 1 81 . 1 1 15 15 GLN NE2 N 15 107.9 0.15 . 1 . . . . A 15 GLN NE2 . 19009 1 82 . 1 1 16 16 LYS C C 13 173.5 0.15 . 1 . . . . A 16 LYS C . 19009 1 83 . 1 1 16 16 LYS CA C 13 54.18 0.15 . 1 . . . . A 16 LYS CA . 19009 1 84 . 1 1 16 16 LYS CB C 13 35.96 0.15 . 1 . . . . A 16 LYS CB . 19009 1 85 . 1 1 16 16 LYS CG C 13 24.99 0.15 . 1 . . . . A 16 LYS CG . 19009 1 86 . 1 1 16 16 LYS CD C 13 29.4 0.15 . 1 . . . . A 16 LYS CD . 19009 1 87 . 1 1 16 16 LYS CE C 13 42.01 0.15 . 1 . . . . A 16 LYS CE . 19009 1 88 . 1 1 16 16 LYS N N 15 120.2 0.15 . 1 . . . . A 16 LYS N . 19009 1 89 . 1 1 17 17 LEU C C 13 174.2 0.15 . 1 . . . . A 17 LEU C . 19009 1 90 . 1 1 17 17 LEU CA C 13 53.64 0.15 . 1 . . . . A 17 LEU CA . 19009 1 91 . 1 1 17 17 LEU CB C 13 43.69 0.15 . 1 . . . . A 17 LEU CB . 19009 1 92 . 1 1 17 17 LEU CG C 13 29.34 0.15 . 1 . . . . A 17 LEU CG . 19009 1 93 . 1 1 17 17 LEU CD1 C 13 24.17 0.15 . 2 . . . . A 17 LEU CD1 . 19009 1 94 . 1 1 17 17 LEU CD2 C 13 22.6 0.15 . 2 . . . . A 17 LEU CD2 . 19009 1 95 . 1 1 17 17 LEU N N 15 126.3 0.15 . 1 . . . . A 17 LEU N . 19009 1 96 . 1 1 18 18 VAL C C 13 172 0.15 . 1 . . . . A 18 VAL C . 19009 1 97 . 1 1 18 18 VAL CA C 13 61.24 0.15 . 1 . . . . A 18 VAL CA . 19009 1 98 . 1 1 18 18 VAL CB C 13 33.19 0.15 . 1 . . . . A 18 VAL CB . 19009 1 99 . 1 1 18 18 VAL CG1 C 13 21.41 0.15 . 2 . . . . A 18 VAL CG1 . 19009 1 100 . 1 1 18 18 VAL CG2 C 13 19.82 0.15 . 2 . . . . A 18 VAL CG2 . 19009 1 101 . 1 1 18 18 VAL N N 15 123.1 0.15 . 1 . . . . A 18 VAL N . 19009 1 102 . 1 1 19 19 PHE C C 13 174.5 0.15 . 1 . . . . A 19 PHE C . 19009 1 103 . 1 1 19 19 PHE CA C 13 54.55 0.15 . 1 . . . . A 19 PHE CA . 19009 1 104 . 1 1 19 19 PHE CB C 13 41.47 0.15 . 1 . . . . A 19 PHE CB . 19009 1 105 . 1 1 19 19 PHE CG C 13 142.2 0.15 . 1 . . . . A 19 PHE CG . 19009 1 106 . 1 1 19 19 PHE CD1 C 13 130.2 0.15 . 1 . . . . A 19 PHE CD1 . 19009 1 107 . 1 1 19 19 PHE CD2 C 13 130.2 0.15 . 1 . . . . A 19 PHE CD2 . 19009 1 108 . 1 1 19 19 PHE N N 15 128.2 0.15 . 1 . . . . A 19 PHE N . 19009 1 109 . 1 1 20 20 PHE C C 13 176.8 0.15 . 1 . . . . A 20 PHE C . 19009 1 110 . 1 1 20 20 PHE CA C 13 57.01 0.15 . 1 . . . . A 20 PHE CA . 19009 1 111 . 1 1 20 20 PHE CB C 13 34.15 0.15 . 1 . . . . A 20 PHE CB . 19009 1 112 . 1 1 20 20 PHE CG C 13 141.7 0.15 . 1 . . . . A 20 PHE CG . 19009 1 113 . 1 1 20 20 PHE CD1 C 13 127.2 0.15 . 1 . . . . A 20 PHE CD1 . 19009 1 114 . 1 1 20 20 PHE CD2 C 13 127.2 0.15 . 1 . . . . A 20 PHE CD2 . 19009 1 115 . 1 1 20 20 PHE N N 15 119 0.15 . 1 . . . . A 20 PHE N . 19009 1 116 . 1 1 21 21 ALA C C 13 176.3 0.15 . 1 . . . . A 21 ALA C . 19009 1 117 . 1 1 21 21 ALA CA C 13 56.99 0.15 . 1 . . . . A 21 ALA CA . 19009 1 118 . 1 1 21 21 ALA CB C 13 18.5 0.15 . 1 . . . . A 21 ALA CB . 19009 1 119 . 1 1 21 21 ALA N N 15 117 0.15 . 1 . . . . A 21 ALA N . 19009 1 120 . 1 1 22 22 GLU CA C 13 54.98 0.15 . 1 . . . . A 22 GLU CA . 19009 1 121 . 1 1 22 22 GLU CB C 13 33.8 0.15 . 1 . . . . A 22 GLU CB . 19009 1 122 . 1 1 22 22 GLU CG C 13 35.7 0.15 . 1 . . . . A 22 GLU CG . 19009 1 123 . 1 1 22 22 GLU CD C 13 181.9 0.15 . 1 . . . . A 22 GLU CD . 19009 1 124 . 1 1 22 22 GLU N N 15 113.8 0.15 . 1 . . . . A 22 GLU N . 19009 1 125 . 1 1 23 23 ASP C C 13 174.6 0.15 . 1 . . . . A 23 ASP C . 19009 1 126 . 1 1 23 23 ASP CA C 13 52.28 0.15 . 1 . . . . A 23 ASP CA . 19009 1 127 . 1 1 23 23 ASP CB C 13 42.78 0.15 . 1 . . . . A 23 ASP CB . 19009 1 128 . 1 1 23 23 ASP CG C 13 178 0.15 . 1 . . . . A 23 ASP CG . 19009 1 129 . 1 1 23 23 ASP N N 15 130.9 0.15 . 1 . . . . A 23 ASP N . 19009 1 130 . 1 1 24 24 VAL C C 13 178.3 0.15 . 1 . . . . A 24 VAL C . 19009 1 131 . 1 1 24 24 VAL CA C 13 59.69 0.15 . 1 . . . . A 24 VAL CA . 19009 1 132 . 1 1 24 24 VAL CB C 13 34.59 0.15 . 1 . . . . A 24 VAL CB . 19009 1 133 . 1 1 24 24 VAL CG1 C 13 20.65 0.15 . 2 . . . . A 24 VAL CG1 . 19009 1 134 . 1 1 24 24 VAL CG2 C 13 20.65 0.15 . 2 . . . . A 24 VAL CG2 . 19009 1 135 . 1 1 24 24 VAL N N 15 122.8 0.15 . 1 . . . . A 24 VAL N . 19009 1 136 . 1 1 25 25 GLY C C 13 172.6 0.15 . 1 . . . . A 25 GLY C . 19009 1 137 . 1 1 25 25 GLY CA C 13 46.75 0.15 . 1 . . . . A 25 GLY CA . 19009 1 138 . 1 1 25 25 GLY N N 15 110.1 0.15 . 1 . . . . A 25 GLY N . 19009 1 139 . 1 1 26 26 SER C C 13 173.5 0.15 . 1 . . . . A 26 SER C . 19009 1 140 . 1 1 26 26 SER CA C 13 56.88 0.15 . 1 . . . . A 26 SER CA . 19009 1 141 . 1 1 26 26 SER CB C 13 64.76 0.15 . 1 . . . . A 26 SER CB . 19009 1 142 . 1 1 26 26 SER N N 15 111.2 0.15 . 1 . . . . A 26 SER N . 19009 1 143 . 1 1 27 27 ASN C C 13 175.7 0.15 . 1 . . . . A 27 ASN C . 19009 1 144 . 1 1 27 27 ASN CA C 13 52.45 0.15 . 1 . . . . A 27 ASN CA . 19009 1 145 . 1 1 27 27 ASN CB C 13 42.88 0.15 . 1 . . . . A 27 ASN CB . 19009 1 146 . 1 1 27 27 ASN CG C 13 182.1 0.15 . 1 . . . . A 27 ASN CG . 19009 1 147 . 1 1 27 27 ASN N N 15 113.4 0.15 . 1 . . . . A 27 ASN N . 19009 1 148 . 1 1 27 27 ASN ND2 N 15 120.7 0.15 . 1 . . . . A 27 ASN ND2 . 19009 1 149 . 1 1 28 28 LYS C C 13 175.1 0.15 . 1 . . . . A 28 LYS C . 19009 1 150 . 1 1 28 28 LYS CA C 13 53.8 0.15 . 1 . . . . A 28 LYS CA . 19009 1 151 . 1 1 28 28 LYS CB C 13 36.93 0.15 . 1 . . . . A 28 LYS CB . 19009 1 152 . 1 1 28 28 LYS CG C 13 26.32 0.15 . 1 . . . . A 28 LYS CG . 19009 1 153 . 1 1 28 28 LYS CD C 13 29.71 0.15 . 1 . . . . A 28 LYS CD . 19009 1 154 . 1 1 28 28 LYS CE C 13 41.95 0.15 . 1 . . . . A 28 LYS CE . 19009 1 155 . 1 1 28 28 LYS N N 15 123.6 0.15 . 1 . . . . A 28 LYS N . 19009 1 156 . 1 1 29 29 GLY C C 13 171.9 0.15 . 1 . . . . A 29 GLY C . 19009 1 157 . 1 1 29 29 GLY CA C 13 48.57 0.15 . 1 . . . . A 29 GLY CA . 19009 1 158 . 1 1 29 29 GLY N N 15 113.8 0.15 . 1 . . . . A 29 GLY N . 19009 1 159 . 1 1 30 30 ALA C C 13 175.1 0.15 . 1 . . . . A 30 ALA C . 19009 1 160 . 1 1 30 30 ALA CA C 13 50.27 0.15 . 1 . . . . A 30 ALA CA . 19009 1 161 . 1 1 30 30 ALA CB C 13 23.49 0.15 . 1 . . . . A 30 ALA CB . 19009 1 162 . 1 1 30 30 ALA N N 15 119.6 0.15 . 1 . . . . A 30 ALA N . 19009 1 163 . 1 1 31 31 ILE C C 13 172.8 0.15 . 1 . . . . A 31 ILE C . 19009 1 164 . 1 1 31 31 ILE CA C 13 56.33 0.15 . 1 . . . . A 31 ILE CA . 19009 1 165 . 1 1 31 31 ILE CB C 13 38.43 0.15 . 1 . . . . A 31 ILE CB . 19009 1 166 . 1 1 31 31 ILE CG1 C 13 27.75 0.15 . 1 . . . . A 31 ILE CG1 . 19009 1 167 . 1 1 31 31 ILE CG2 C 13 14.45 0.15 . 1 . . . . A 31 ILE CG2 . 19009 1 168 . 1 1 31 31 ILE CD1 C 13 15.19 0.15 . 1 . . . . A 31 ILE CD1 . 19009 1 169 . 1 1 31 31 ILE N N 15 117.1 0.15 . 1 . . . . A 31 ILE N . 19009 1 170 . 1 1 32 32 ILE C C 13 175.9 0.15 . 1 . . . . A 32 ILE C . 19009 1 171 . 1 1 32 32 ILE CA C 13 58.5 0.15 . 1 . . . . A 32 ILE CA . 19009 1 172 . 1 1 32 32 ILE CB C 13 41.08 0.15 . 1 . . . . A 32 ILE CB . 19009 1 173 . 1 1 32 32 ILE CG1 C 13 27.1 0.15 . 1 . . . . A 32 ILE CG1 . 19009 1 174 . 1 1 32 32 ILE CG2 C 13 16.54 0.15 . 1 . . . . A 32 ILE CG2 . 19009 1 175 . 1 1 32 32 ILE CD1 C 13 14.69 0.15 . 1 . . . . A 32 ILE CD1 . 19009 1 176 . 1 1 32 32 ILE N N 15 124.7 0.15 . 1 . . . . A 32 ILE N . 19009 1 177 . 1 1 33 33 GLY C C 13 171.6 0.15 . 1 . . . . A 33 GLY C . 19009 1 178 . 1 1 33 33 GLY CA C 13 48.55 0.15 . 1 . . . . A 33 GLY CA . 19009 1 179 . 1 1 33 33 GLY N N 15 113.9 0.15 . 1 . . . . A 33 GLY N . 19009 1 180 . 1 1 34 34 LEU C C 13 173.8 0.15 . 1 . . . . A 34 LEU C . 19009 1 181 . 1 1 34 34 LEU CA C 13 54.16 0.15 . 1 . . . . A 34 LEU CA . 19009 1 182 . 1 1 34 34 LEU CB C 13 45.2 0.15 . 1 . . . . A 34 LEU CB . 19009 1 183 . 1 1 34 34 LEU CG C 13 27.72 0.15 . 1 . . . . A 34 LEU CG . 19009 1 184 . 1 1 34 34 LEU CD1 C 13 25.86 0.15 . 2 . . . . A 34 LEU CD1 . 19009 1 185 . 1 1 34 34 LEU CD2 C 13 23.99 0.15 . 2 . . . . A 34 LEU CD2 . 19009 1 186 . 1 1 34 34 LEU N N 15 123 0.15 . 1 . . . . A 34 LEU N . 19009 1 187 . 1 1 35 35 MET C C 13 173.4 0.15 . 1 . . . . A 35 MET C . 19009 1 188 . 1 1 35 35 MET CA C 13 53.47 0.15 . 1 . . . . A 35 MET CA . 19009 1 189 . 1 1 35 35 MET CB C 13 37.34 0.15 . 1 . . . . A 35 MET CB . 19009 1 190 . 1 1 35 35 MET CG C 13 30.99 0.15 . 1 . . . . A 35 MET CG . 19009 1 191 . 1 1 35 35 MET CE C 13 17.36 0.15 . 1 . . . . A 35 MET CE . 19009 1 192 . 1 1 35 35 MET N N 15 125.1 0.15 . 1 . . . . A 35 MET N . 19009 1 193 . 1 1 36 36 VAL C C 13 175.8 0.15 . 1 . . . . A 36 VAL C . 19009 1 194 . 1 1 36 36 VAL CA C 13 58.94 0.15 . 1 . . . . A 36 VAL CA . 19009 1 195 . 1 1 36 36 VAL CB C 13 35.04 0.15 . 1 . . . . A 36 VAL CB . 19009 1 196 . 1 1 36 36 VAL CG1 C 13 20.94 0.15 . 2 . . . . A 36 VAL CG1 . 19009 1 197 . 1 1 36 36 VAL CG2 C 13 19.61 0.15 . 2 . . . . A 36 VAL CG2 . 19009 1 198 . 1 1 36 36 VAL N N 15 125.2 0.15 . 1 . . . . A 36 VAL N . 19009 1 199 . 1 1 37 37 GLY C C 13 173.4 0.15 . 1 . . . . A 37 GLY C . 19009 1 200 . 1 1 37 37 GLY CA C 13 47.75 0.15 . 1 . . . . A 37 GLY CA . 19009 1 201 . 1 1 37 37 GLY N N 15 116.1 0.15 . 1 . . . . A 37 GLY N . 19009 1 202 . 1 1 38 38 GLY C C 13 169.8 0.15 . 1 . . . . A 38 GLY C . 19009 1 203 . 1 1 38 38 GLY CA C 13 44.87 0.15 . 1 . . . . A 38 GLY CA . 19009 1 204 . 1 1 38 38 GLY N N 15 106 0.15 . 1 . . . . A 38 GLY N . 19009 1 205 . 1 1 39 39 VAL C C 13 172.7 0.15 . 1 . . . . A 39 VAL C . 19009 1 206 . 1 1 39 39 VAL CA C 13 60.24 0.15 . 1 . . . . A 39 VAL CA . 19009 1 207 . 1 1 39 39 VAL CB C 13 36.09 0.15 . 1 . . . . A 39 VAL CB . 19009 1 208 . 1 1 39 39 VAL CG1 C 13 22.64 0.15 . 2 . . . . A 39 VAL CG1 . 19009 1 209 . 1 1 39 39 VAL CG2 C 13 22.64 0.15 . 2 . . . . A 39 VAL CG2 . 19009 1 210 . 1 1 39 39 VAL N N 15 117.9 0.15 . 1 . . . . A 39 VAL N . 19009 1 211 . 1 1 40 40 VAL C C 13 178.9 0.15 . 1 . . . . A 40 VAL C . 19009 1 212 . 1 1 40 40 VAL CA C 13 59.35 0.15 . 1 . . . . A 40 VAL CA . 19009 1 213 . 1 1 40 40 VAL CB C 13 33.23 0.15 . 1 . . . . A 40 VAL CB . 19009 1 214 . 1 1 40 40 VAL CG1 C 13 21.66 0.15 . 2 . . . . A 40 VAL CG1 . 19009 1 215 . 1 1 40 40 VAL CG2 C 13 21.66 0.15 . 2 . . . . A 40 VAL CG2 . 19009 1 216 . 1 1 40 40 VAL N N 15 127.5 0.15 . 1 . . . . A 40 VAL N . 19009 1 stop_ save_